CID 101526594

Details

• Internal ID: b2b8bc08-67b8-42b1-8955-094a9ca7c8ae
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1CC(C2(C(C13CC(OC3OC(=O)C)C4=COC=C4)CCCC25CO5)COC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](O[C@H]3OC(=O)C)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H34O9/c1-15-10-22(33-17(3)28)26(14-31-16(2)27)21(6-5-8-24(26)13-32-24)25(15)11-20(19-7-9-30-12-19)35-23(25)34-18(4)29/h7,9,12,15,20-23H,5-6,8,10-11,13-14H2,1-4H3/t15-,20+,21-,22+,23-,24+,25-,26+/m1/s1
• InChI Key: JAVNIHBXVMRWEO-AZZVSQSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₉
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.22028266 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.22%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.20%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.25%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.09%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.64%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.22%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.22%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.49%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.35%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.14%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.85%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.40%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.29%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.09%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.03%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL5028	O14672	ADAM10	81.19%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.16%	91.19%

Plants that contains it

• Teucrium abutiloides

Cross-Links

• PubChem: 101526594
• LOTUS: LTS0124486
• wikiData: Q105124096